(4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl) acetate

Details

• Internal ID: eb677531-33cf-4547-90ee-63c56c820c31
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,13,14-tetradecahydro-1H-picen-3-yl) acetate
• SMILES (Canonical): CC1CCC2(CCC3(C4=C(CCC3(C2C1C)C)C5(CCC(C(C5CC4)(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC1CCC2(CCC3(C4=C(CCC3(C2C1C)C)C5(CCC(C(C5CC4)(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h20-21,25-27H,10-19H2,1-9H3
• InChI Key: GXGXUGKOSZFXNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 8.74
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5264	52.64%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7182	71.82%
OATP2B1 inhibitior	-	0.7216	72.16%
OATP1B1 inhibitior	+	0.7011	70.11%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.8867	88.67%
P-glycoprotein inhibitior	+	0.6346	63.46%
P-glycoprotein substrate	-	0.8057	80.57%
CYP3A4 substrate	+	0.6823	68.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8326	83.26%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	+	0.7404	74.04%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	+	0.5857	58.57%
CYP inhibitory promiscuity	-	0.8356	83.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.4710	47.10%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.8703	87.03%
Skin irritation	+	0.5106	51.06%
Skin corrosion	-	0.9867	98.67%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6587	65.87%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	+	0.6846	68.46%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6788	67.88%
Acute Oral Toxicity (c)	III	0.8704	87.04%
Estrogen receptor binding	+	0.7645	76.45%
Androgen receptor binding	+	0.7605	76.05%
Thyroid receptor binding	+	0.6183	61.83%
Glucocorticoid receptor binding	+	0.7955	79.55%
Aromatase binding	+	0.7342	73.42%
PPAR gamma	+	0.7445	74.45%
Honey bee toxicity	-	0.7535	75.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	+	0.9965	99.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.17%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.22%	92.94%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.04%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.85%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.25%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.06%	95.50%

Plants that contains it

• Ixeris chinensis
• Picris hieracioides

Cross-Links

• PubChem: 78173023
• LOTUS: LTS0171427
• wikiData: Q105023063